N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide

C46H50FN7O4 — CID 123222520

IUPACN,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccc(F)cc3)cc2C(O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C46H50FN7O4/c1-4-6-23-51(24-7-5-2)46(58)41-25-31(3)53(50-41)42-22-19-36(27-39(42)45(57)52-29-34-16-12-11-15-33(34)26-38(52)30-55)48-44(56)43-28-40(32-13-9-8-10-14-32)49-54(43)37-20-17-35(47)18-21-37/h8-22,25,27-28,38,45,55,57H,4-7,23-24,26,29-30H2,1-3H3,(H,48,56)
InChIKeyPYXWFQNSZVZYIC-UHFFFAOYSA-N
MW783.95 g/mol
LogP7.88
Rot. Bonds15

About N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123222520) has the molecular formula C46H50FN7O4 and a molecular weight of 783.95 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID123222520
Molecular FormulaC46H50FN7O4
Molecular Weight783.95 g/mol
Exact Mass783.39
IUPAC NameN,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccc(F)cc3)cc2C(O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C46H50FN7O4/c1-4-6-23-51(24-7-5-2)46(58)41-25-31(3)53(50-41)42-22-19-36(27-39(42)45(57)52-29-34-16-12-11-15-33(34)26-38(52)30-55)48-44(56)43-28-40(32-13-9-8-10-14-32)49-54(43)37-20-17-35(47)18-21-37/h8-22,25,27-28,38,45,55,57H,4-7,23-24,26,29-30H2,1-3H3,(H,48,56)
InChIKeyPYXWFQNSZVZYIC-UHFFFAOYSA-N
XLogP7.88
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.95
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 25256801
1-(2-(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44564607
1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44570038
1-(2-((R)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44593461
N,N-dibutyl-1-[4-[(2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957612
N,N-dibutyl-1-[4-(dimethylsulfinamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957650
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043679
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043681
N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71610988
N,N-dibutyl-1-[4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611080
N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611262
N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611679

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123222520) is N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccc(F)cc3)cc2C(O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is PYXWFQNSZVZYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50FN7O4/c1-4-6-23-51(24-7-5-2)46(58)41-25-31(3)53(50-41)42-22-19-36(27-39(42)45(57)52-29-34-16-12-11-15-33(34)26-38(52)30-55)48-44(56)43-28-40(32-13-9-8-10-14-32)49-54(43)37-20-17-35(47)18-21-37/h8-22,25,27-28,38,45,55,57H,4-7,23-24,26,29-30H2,1-3H3,(H,48,56).
What are the key properties of N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 783.95 g/mol, XLogP of 7.88, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123222520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).